4-Benzylmorpholine-2-carboxylic acid hydrochloride

Introduction

CAS No. :	135072-15-0	MDL No. :	MFCD02682031
Formula :	C12H16ClNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CEDXMALCJZSQHA-UHFFFAOYSA-N
M.W :	257.71	Pubchem ID :	2776352
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.96
TPSA :	49.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.47
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	0.6

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.2
Solubility :	16.1 mg/ml ; 0.0624 mol/l
Class :	Very soluble
Log S (Ali) :	-0.11
Solubility :	201.0 mg/ml ; 0.779 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.87 mg/ml ; 0.00726 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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